CID 5835134

Nsc645072

Structural Information

Molecular Formula
C23H18N4O3
SMILES
C1=CC=C2C(=C1)NC(=N2)CNC3=CC=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H18N4O3/c28-22(14-7-16-5-12-19(13-6-16)27(29)30)17-8-10-18(11-9-17)24-15-23-25-20-3-1-2-4-21(20)26-23/h1-14,24H,15H2,(H,25,26)/b14-7+
InChIKey
ZTGCXJWWCMAREW-VGOFMYFVSA-N
Compound name
(E)-1-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(4-nitrophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

398.13788 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14516 192.2
[M+Na]+ 421.12710 196.9
[M-H]- 397.13060 199.1
[M+NH4]+ 416.17170 200.2
[M+K]+ 437.10104 185.3
[M+H-H2O]+ 381.13514 185.5
[M+HCOO]- 443.13608 213.7
[M+CH3COO]- 457.15173 215.4
[M+Na-2H]- 419.11255 198.3
[M]+ 398.13733 189.9
[M]- 398.13843 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.